ethyl 2-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)carbamoyl]amino}acetate

• ChemBase编号: 657625
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(nc(c(cn1)C(NC(=O)NCC(=O)OCC)C)C)N(C1CCCCC1)C
• Canonical SMILES: CCOC(=O)CNC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C19H31N5O3/c1-5-27-17(25)12-21-19(26)23-14(3)16-11-20-18(22-13(16)2)24(4)15-9-7-6-8-10-15/h11,14-15H,5-10,12H2,1-4H3,(H2,21,23,26)
• InChIKey: FMWYZMJMYADGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)carbamoyl]amino}acetate
• IUPAC传统名: ethyl 2-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)carbamoyl]amino}acetate
• 别名: ethyl ({[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]carbonyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 14.236983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9905165
• LogD (pH = 7.4): 1.9991013
• Log P: 1.9992119
• 摩尔折射率: 104.2143 cm^3
• 极化性: 39.6382 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.61
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8